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38 #ifndef DENSITY_DESC_FILE
39 #define DENSITY_DESC_FILE 1
45 int noOfDensityMatrices,
47 const char* fileName);
62 int noOfDensityMatrices,
64 const char* fileName);
73 int noOfDensityMatrices,
86 int *noOfDensitiesRead,
#define MATRIX_STORAGE_TYPE_FULL
Definition: density_description_file.cc:64
A few matrix algebra routines for dense matrices.
int noOfBasisFuncs
Definition: basisinfo.h:120
Definition: density_description_file.h:50
Memory allocation/deallocation routines.
const ergo_real THRESHOLD_FOR_VECTOR_STORAGE
Definition: density_description_file.cc:68
int ddf_load_density(const char *densityFileName, int noOfDensityMatrices, const IntegralInfo &integralInfo, BasisInfoStruct **basisInfo, ergo_real **densityMatrix)
Function opens fileName, fills in basisInfo (which has to be allocated and nullified),...
Definition: density_description_file.cc:1125
#define LOG_CAT_ERROR
Definition: output.h:47
ergo_real * values
Definition: density_description_file.h:54
double ergo_real
Definition: realtype.h:69
int ddf_writeShellListAndDensityMatricesToFile(const BasisInfoStruct &basisInfo, int noOfDensityMatrices, ergo_real **densityMatrixList, const char *fileName)
Definition: density_description_file.cc:526
static size_t ddf_get_matrix_storage_size_sparse(int storageType, int n, matrix_description_struct *matrix)
Definition: density_description_file.cc:301
const int DENSITY_FILE_VERSION_NUMBER
Definition: density_description_file.cc:60
#define MATRIX_STORAGE_TYPE_VECTORS
Definition: density_description_file.cc:66
static void ddf_store_triangular_matrix_sparse(char *p, long n, matrix_description_struct *matrix)
stores the upper triangle of the matrix given by the matrix_description_struct in the specified memor...
Definition: density_description_file.cc:116
Definition: basisinfo.h:71
ShellSpecStruct * shellList
Definition: basisinfo.h:119
static int ddf_read_shells_and_density_matrices(BasisInfoStruct *basisInfo, int noOfDensityMatrices, ergo_real **densityMatrixList, const char *fileName)
ddf_read_shells_and_density_matrices() reads the basis set information and requested number of densit...
Definition: density_description_file.cc:917
void * ergo_malloc(size_t noOfBytes)
Definition: memorymanag.cc:49
static size_t ddf_get_matrix_storage_size(int storageType, int n, const ergo_real *matrix)
Definition: density_description_file.cc:278
General functionality related to computation of integrals involving Gaussian basis functions.
Definition: basisinfo.h:112
int ddf_writeShellListAndDensityMatricesToFile_sparse(const BasisInfoStruct &basisInfo, int noOfDensityMatrices, matrix_description_struct *densityMatrixList, const char *fileName)
Writes basisInfo and sparse matrices in a format that can be later read by ddf_load_density.
Definition: density_description_file.cc:640
Treal template_blas_fabs(Treal x)
int ddf_load_density_sparse(const char *densityFileName, const IntegralInfo &integralInfo, BasisInfoStruct **basisInfo, int *noOfDensitiesRead, int **rowindList, int **colindList, ergo_real **valuesList, long *nvaluesList)
Function opens fileName, fills in basisInfo (which has to be allocated and nullified),...
Definition: density_description_file.cc:1196
static int ddf_get_matrix_from_vector_storage_sparse(const char *p, size_t sizeInBytes, int n, int *rowind2, int *colind2, ergo_real *values2)
Definition: density_description_file.cc:259
int ddf_load_density(const char *densityFileName, int noOfDensityMatrices, const IntegralInfo &integralInfo, BasisInfoStruct **basisInfo, ergo_real **densityMatrixList)
Function opens fileName, fills in basisInfo (which has to be allocated and nullified),...
Definition: density_description_file.cc:1125
static int ddf_get_matrix_from_storage(const char *p, size_t sizeInBytes, int n, ergo_real *resultMatrix, int storageType)
Definition: density_description_file.cc:430
#define ergo_new(cnt, type)
Definition: memorymanag.h:43
static int ddf_get_nvalues_symm_matrix(int n, const ergo_real *matrix)
Definition: density_description_file.cc:175
#define MATRIX_STORAGE_TYPE_TRIANGLE
Definition: density_description_file.cc:65
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:94
int noOfShells
Definition: basisinfo.h:118
static int ddf_get_matrix_from_storage_sparse(const char *p, size_t sizeInBytes, int n, int *rowind, int *colind, ergo_real *values, int storageType)
Definition: density_description_file.cc:470
static int ddf_store_matrix_as_vectors_sparse(char *p, int n, matrix_description_struct *matrix, size_t sizeInBytes)
Definition: density_description_file.cc:216
Basic OS access utilities.
#define LOG_CAT_INFO
Definition: output.h:49
#define LOG_AREA_MAIN
Definition: output.h:57
Code for setting up basis functions starting from shells.
static int ddf_load_density_getSizes(const char *fileName, int *result_noOfShells, int *result_noOfBasisFuncs, int *result_noOfDensitiesOnFile, long *result_noOfValuesList)
Definition: density_description_file.cc:813
An interface file for writing and reading density matrices to/from a file, including basis set inform...
int * colind
Definition: density_description_file.h:53
static void ddf_get_triangular_matrix_from_storage(const char *p, long n, ergo_real *resultMatrix)
Definition: density_description_file.cc:140
int ddf_writeShellListAndDensityMatricesToFile_sparse(const BasisInfoStruct &basisInfo, int noOfDensityMatrices, matrix_description_struct *densityMatrixList, const char *fileName)
Writes basisInfo and sparse matrices in a format that can be later read by ddf_load_density.
Definition: density_description_file.cc:640
static int ddf_store_matrix(char *p, size_t sizeInBytes, int n, const ergo_real *matrix, int storageType)
Definition: density_description_file.cc:324
static void ddf_get_triangular_matrix_from_storage_sparse(const char *p, int n, int *rowind, int *colind, ergo_real *values)
Definition: density_description_file.cc:155
int ddf_writeShellListAndDensityMatricesToFile(const BasisInfoStruct &basisInfo, int noOfDensityMatrices, ergo_real **densityMatrixList, const char *fileName)
Definition: density_description_file.cc:526
int * rowind
Definition: density_description_file.h:52
static int ddf_read_shells_and_density_matrices_sparse(BasisInfoStruct **basisInfo, int noOfDensityMatrices, int **rowindList, int **colindList, ergo_real **valuesList, const char *fileName)
Definition: density_description_file.cc:1014
void ergo_free(void *p)
Definition: memorymanag.cc:68
static int ddf_store_matrix_sparse(char *p, size_t sizeInBytes, int n, matrix_description_struct *matrix, int storageType)
Definition: density_description_file.cc:363
long nvalues
Definition: density_description_file.h:51
static void ddf_store_triangular_matrix(char *p, int n, const ergo_real *matrix)
stores the upper triangle of a square matrix in the specified memory block.
Definition: density_description_file.cc:96
static int ddf_get_matrix_from_vector_storage(const char *p, size_t sizeInBytes, int n, ergo_real *resultMatrix)
Definition: density_description_file.cc:235
void do_output(int logCategory, int logArea, const char *format,...)
Definition: output.cc:53
static int ddf_get_matrix_nvalues_from_storage(const char *p, size_t sizeInBytes, int n, long *result_nvalues, int storageType)
Definition: density_description_file.cc:401
Routine get_dens_from_fock_full() for getting density matrix from a given Fock matrix using diagonali...
int ddf_load_density_sparse(const char *densityFileName, const IntegralInfo &integralInfo, BasisInfoStruct **basisInfo, int *noOfDensitiesRead, int **rowindList, int **colindList, ergo_real **valuesList, long *nvaluesList)
Function opens fileName, fills in basisInfo (which has to be allocated and nullified),...
Definition: density_description_file.cc:1196
static int ddf_store_matrix_as_vectors(char *p, int n, const ergo_real *matrix, size_t sizeInBytes)
Definition: density_description_file.cc:188
Functionality for writing output messages to a text file.